Crystallography Open Database

Information card for entry 4087827

Preview

Coordinates	4087827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H50 Fe N2
Calculated formula	C51 H50 Fe N2
SMILES	[Fe](=C1N(C(=C(N1C(C)C)C)C)C(C)C)(C(=C(c1ccccc1)c1ccccc1)c1ccccc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Three-Coordinate Iron(II) Dialkenyl Compound with NHC Ligation: Synthesis, Structure, and Reactivity
Authors of publication	Liu, Yuesheng; Wang, Lei; Deng, Liang
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	17
Pages of publication	4401
a	14.3657 ± 0.001 Å
b	15.9024 ± 0.0011 Å
c	19.4371 ± 0.0014 Å
α	90°
β	90.871 ± 0.001°
γ	90°
Cell volume	4439.9 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1071
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237036 (current)	2019-11-24	cif/ Adding structures of 4087827, 4087828, 4087829, 4087830 via cif-deposit CGI script.	4087827.cif